2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile

C18H15FN2O2 — CID 156892063

IUPAC2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile
SMILESCN1CCc2c(OCc3ccc(C#N)c(F)c3)cccc2C1=O
InChIInChI=1S/C18H15FN2O2/c1-21-8-7-14-15(18(21)22)3-2-4-17(14)23-11-12-5-6-13(10-20)16(19)9-12/h2-6,9H,7-8,11H2,1H3
InChIKeyVPGRZCDWWDEZON-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.90
Rot. Bonds3

About 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile

2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile (PubChem CID 156892063) has the molecular formula C18H15FN2O2 and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile
PubChem CID156892063
Molecular FormulaC18H15FN2O2
Molecular Weight310.33 g/mol
Exact Mass310.11
IUPAC Name2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile
SMILESCN1CCc2c(OCc3ccc(C#N)c(F)c3)cccc2C1=O
InChIInChI=1S/C18H15FN2O2/c1-21-8-7-14-15(18(21)22)3-2-4-17(14)23-11-12-5-6-13(10-20)16(19)9-12/h2-6,9H,7-8,11H2,1H3
InChIKeyVPGRZCDWWDEZON-UHFFFAOYSA-N
XLogP2.90
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one
CID 156892030
2-methyl-5-propoxy-3,4-dihydroisoquinolin-1-one
CID 3375106
5-[(2,3-dimethoxyphenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 156892023
4-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
CID 156892057
5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152029
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 156892072
5-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152064
2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2152027
5-[(4-fluorophenyl)methoxy]-2-[(2-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152142
4-fluoro-2-[(1-oxo-2,3-dihydroinden-4-yl)oxymethyl]benzonitrile
CID 103759988
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile
CID 166679027

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile (CID 156892063) is 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile is CN1CCc2c(OCc3ccc(C#N)c(F)c3)cccc2C1=O.
What is the InChIKey of 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile?
The InChIKey is VPGRZCDWWDEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O2/c1-21-8-7-14-15(18(21)22)3-2-4-17(14)23-11-12-5-6-13(10-20)16(19)9-12/h2-6,9H,7-8,11H2,1H3.
What are the key properties of 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile?
2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile has a molecular weight of 310.33 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 156892063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).